CID 53403239

Methyl 3-ethynyl-4-methylbenzoate

Structural Information

Molecular Formula
C11H10O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)C#C
InChI
InChI=1S/C11H10O2/c1-4-9-7-10(11(12)13-3)6-5-8(9)2/h1,5-7H,2-3H3
InChIKey
IJWDCLWLOGCXOQ-UHFFFAOYSA-N
Compound name
methyl 3-ethynyl-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

174.06808 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07536 136.4
[M+Na]+ 197.05730 147.6
[M-H]- 173.06080 139.2
[M+NH4]+ 192.10190 154.9
[M+K]+ 213.03124 144.2
[M+H-H2O]+ 157.06534 125.2
[M+HCOO]- 219.06628 154.4
[M+CH3COO]- 233.08193 189.4
[M+Na-2H]- 195.04275 140.3
[M]+ 174.06753 133.1
[M]- 174.06863 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe